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--- 4n-coronene [2017/02/20 16:37]
+++ 4n-coronene [2017/02/20 16:37]
krejcio
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+== Theoretical molecule ==
+Theoretical prediction for Coronene molecule modified with with four nitrogen atoms (here called as 4n-coronene). The files containing information about its geometry, how it was calculated and how the LCAO coefficients were taken are in the folder __tests/4N-coronene__. Her you can see the geometry of the molecule:
+{{:4n-coronene.png|}}
+LDA predicted HOMO for this molecule:
+{{:4n-corornene_homo.png|}}
+and LUMO:
+{{:4n-coronene_lumo.png|}}
+== Example test outputs ==
+Example of scans over this molecule, with different probing orbitals and different scanning modes (AFM, STM, dI/dV ... ).
+Scans at the energy of HOMO:
+{{:homo_energy_far.png|}}
+{{:homo_energy_close.png|}}
+Scans at the energy of LUMO:
+{{:lumo_energy_far.png|}}
+{{:lumo_energy_close.png|}}

Nanosurf Lab